Geometry & MOs

Info

ID:

150632

PubChem CID:

53790325

Reduced:

S2N5O7C32H45 (1)

Stoich.:

A2B5C7D32E45 (1)

Weight, g/mol:

675.276041

ΔHf, kcal/mol:

-323.69

Dipole, Da:

8.41

IP(EA), eV:

 -9.19(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(=O)O)C(C)(C)S)C(C)(C)S)N)C)O

DOS

IR

Vibrations